Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL229

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL229

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL229 (TID: 125), and it has 1425 rows and 206 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

208 features

pXC50 (target)numeric695 unique values
0 missing
molecule_id (row identifier)nominal1425 unique values
0 missing
Eig04_AEA.dm.numeric618 unique values
0 missing
Eig06_EA.dm.numeric86 unique values
0 missing
BACnumeric96 unique values
0 missing
DELSnumeric1260 unique values
0 missing
ATSC7snumeric1267 unique values
0 missing
nDBnumeric9 unique values
0 missing
Eig14_EA.ri.numeric709 unique values
0 missing
ATSC4snumeric1259 unique values
0 missing
DLS_06numeric6 unique values
0 missing
Eta_Bnumeric383 unique values
0 missing
SpMax4_Bh.s.numeric512 unique values
0 missing
Eig03_AEA.bo.numeric478 unique values
0 missing
ATSC2enumeric590 unique values
0 missing
SpMax5_Bh.v.numeric574 unique values
0 missing
X3solnumeric878 unique values
0 missing
SM03_EAnumeric21 unique values
0 missing
ATS4enumeric811 unique values
0 missing
X5numeric886 unique values
0 missing
P_VSA_s_6numeric417 unique values
0 missing
ATSC5snumeric1265 unique values
0 missing
Infective.80numeric2 unique values
0 missing
Eig07_EA.dm.numeric65 unique values
0 missing
ATS4inumeric818 unique values
0 missing
SM04_AEA.ed.numeric635 unique values
0 missing
ATSC5enumeric816 unique values
0 missing
MPC03numeric90 unique values
0 missing
H.047numeric31 unique values
0 missing
SpMax3_Bh.s.numeric433 unique values
0 missing
SM04_EA.bo.numeric615 unique values
0 missing
nCONNnumeric3 unique values
0 missing
Neoplastic.80numeric2 unique values
0 missing
Eig03_AEA.ed.numeric480 unique values
0 missing
SpMax8_Bh.s.numeric758 unique values
0 missing
SpMin2_Bh.p.numeric307 unique values
0 missing
CMC.80numeric2 unique values
0 missing
SsssCHnumeric653 unique values
0 missing
ATSC6enumeric827 unique values
0 missing
Eig03_EA.ed.numeric608 unique values
0 missing
SM12_AEA.dm.numeric608 unique values
0 missing
SM05_EAnumeric139 unique values
0 missing
ATSC1snumeric1141 unique values
0 missing
Eig02_AEA.ed.numeric438 unique values
0 missing
GGI9numeric303 unique values
0 missing
NdssCnumeric8 unique values
0 missing
SM05_AEA.ed.numeric666 unique values
0 missing
S1Knumeric807 unique values
0 missing
SPInumeric886 unique values
0 missing
SpMin8_Bh.v.numeric566 unique values
0 missing
Psi_i_snumeric711 unique values
0 missing
ATSC8enumeric780 unique values
0 missing
TIEnumeric1274 unique values
0 missing
PHInumeric902 unique values
0 missing
ATSC6inumeric1018 unique values
0 missing
GGI6numeric578 unique values
0 missing
SpMax2_Bh.s.numeric350 unique values
0 missing
Chi0_EA.dm.numeric969 unique values
0 missing
ZM1Pernumeric1184 unique values
0 missing
ATSC5inumeric989 unique values
0 missing
ZM2MulPernumeric1216 unique values
0 missing
Eig05_EA.dm.numeric79 unique values
0 missing
Eig15_AEA.dm.numeric620 unique values
0 missing
ZM1Kupnumeric1028 unique values
0 missing
LLS_02numeric5 unique values
0 missing
nHetnumeric15 unique values
0 missing
SpMin2_Bh.v.numeric300 unique values
0 missing
P_VSA_m_2numeric1047 unique values
0 missing
ZM1Vnumeric279 unique values
0 missing
ATS3snumeric822 unique values
0 missing
CATS2D_04_ALnumeric26 unique values
0 missing
BIDnumeric144 unique values
0 missing
ZM2Pernumeric1204 unique values
0 missing
SpMax7_Bh.m.numeric593 unique values
0 missing
ATSC7inumeric1010 unique values
0 missing
nN.CO.2numeric2 unique values
0 missing
ATS4snumeric895 unique values
0 missing
Eta_F_Anumeric511 unique values
0 missing
Eig13_EAnumeric509 unique values
0 missing
SM07_AEA.dm.numeric509 unique values
0 missing
SpMin8_Bh.s.numeric482 unique values
0 missing
nR06numeric8 unique values
0 missing
ATSC6snumeric1267 unique values
0 missing
SpMax6_Bh.s.numeric658 unique values
0 missing
Eig12_AEA.bo.numeric587 unique values
0 missing
ATS3vnumeric772 unique values
0 missing
D.Dtr06numeric916 unique values
0 missing
SdOnumeric828 unique values
0 missing
P_VSA_LogP_4numeric284 unique values
0 missing
SpMin8_Bh.m.numeric544 unique values
0 missing
C.017numeric3 unique values
0 missing
nR.Ctnumeric3 unique values
0 missing
SpMax5_Bh.p.numeric544 unique values
0 missing
ATS5vnumeric897 unique values
0 missing
Eig10_EA.ri.numeric684 unique values
0 missing
SM06_EAnumeric662 unique values
0 missing
ATS2pnumeric711 unique values
0 missing
nHAccnumeric15 unique values
0 missing
ATS8enumeric924 unique values
0 missing
ATS4pnumeric845 unique values
0 missing
Eig13_EA.bo.numeric624 unique values
0 missing
ATS4vnumeric850 unique values
0 missing
P_VSA_v_2numeric572 unique values
0 missing
SAaccnumeric547 unique values
0 missing
DLS_01numeric4 unique values
0 missing
Eig08_EA.dm.numeric43 unique values
0 missing
Polnumeric78 unique values
0 missing
ATS7mnumeric892 unique values
0 missing
Eig14_EA.ed.numeric608 unique values
0 missing
SM09_AEA.ri.numeric608 unique values
0 missing
Eig10_AEA.ed.numeric536 unique values
0 missing
ATSC1enumeric241 unique values
0 missing
ATS3pnumeric759 unique values
0 missing
TPSA.Tot.numeric474 unique values
0 missing
GGI2numeric47 unique values
0 missing
SpMaxA_EA.ed.numeric313 unique values
0 missing
MPC06numeric189 unique values
0 missing
SM03_EA.ed.numeric443 unique values
0 missing
CATS2D_05_ALnumeric22 unique values
0 missing
P_VSA_m_3numeric192 unique values
0 missing
SpMax4_Bh.v.numeric521 unique values
0 missing
ATS4mnumeric865 unique values
0 missing
C.019numeric4 unique values
0 missing
nCconjnumeric8 unique values
0 missing
Eig12_EA.bo.numeric601 unique values
0 missing
ATS8inumeric902 unique values
0 missing
P_VSA_MR_6numeric800 unique values
0 missing
F.084numeric5 unique values
0 missing
ATSC3inumeric931 unique values
0 missing
ATSC1inumeric637 unique values
0 missing
ATS5snumeric899 unique values
0 missing
SpMin6_Bh.e.numeric500 unique values
0 missing
NdOnumeric7 unique values
0 missing
ATS8mnumeric909 unique values
0 missing
GGI5numeric492 unique values
0 missing
DLS_consnumeric51 unique values
0 missing
GGI3numeric269 unique values
0 missing
Eig06_AEA.ri.numeric651 unique values
0 missing
Eig15_AEA.ri.numeric731 unique values
0 missing
ATS3mnumeric761 unique values
0 missing
Eig15_EAnumeric588 unique values
0 missing
SM09_AEA.dm.numeric588 unique values
0 missing
ATSC4inumeric961 unique values
0 missing
C.041numeric3 unique values
0 missing
Eig06_EAnumeric551 unique values
0 missing
SM14_AEA.bo.numeric551 unique values
0 missing
ATS3enumeric726 unique values
0 missing
Eig12_AEA.dm.numeric646 unique values
0 missing
HVcpxnumeric587 unique values
0 missing
SM05_EA.ri.numeric830 unique values
0 missing
AECCnumeric701 unique values
0 missing
P_VSA_LogP_1numeric66 unique values
0 missing
Psi_e_Anumeric618 unique values
0 missing
Psi_i_Anumeric618 unique values
0 missing
Eig15_EA.bo.numeric635 unique values
0 missing
X4solnumeric869 unique values
0 missing
NssNHnumeric5 unique values
0 missing
Eig15_EA.ri.numeric693 unique values
0 missing
X1MulPernumeric1098 unique values
0 missing
Eta_Cnumeric1257 unique values
0 missing
SM07_EAnumeric581 unique values
0 missing
ATSC5vnumeric1243 unique values
0 missing
S0Knumeric330 unique values
0 missing
Eig13_AEA.ed.numeric489 unique values
0 missing
Eig13_AEA.dm.numeric608 unique values
0 missing
SM06_EA.ri.numeric889 unique values
0 missing
N.072numeric6 unique values
0 missing
SM04_AEA.bo.numeric630 unique values
0 missing
ATSC3snumeric1264 unique values
0 missing
Eig12_AEA.ed.numeric511 unique values
0 missing
IC3numeric675 unique values
0 missing
P_VSA_e_5numeric112 unique values
0 missing
P_VSA_i_2numeric1042 unique values
0 missing
nCsp2numeric23 unique values
0 missing
X1Kupnumeric1106 unique values
0 missing
Eta_Lnumeric1115 unique values
0 missing
Eig06_EA.ed.numeric640 unique values
0 missing
SM15_AEA.dm.numeric640 unique values
0 missing
X4numeric885 unique values
0 missing
SM03_AEA.ed.numeric550 unique values
0 missing
SpMax8_Bh.i.numeric539 unique values
0 missing
SM05_EA.dm.numeric191 unique values
0 missing
SpMin5_Bh.i.numeric500 unique values
0 missing
O.058numeric7 unique values
0 missing
SM05_AEA.bo.numeric648 unique values
0 missing
X3numeric887 unique values
0 missing
MAXDPnumeric1044 unique values
0 missing
ATSC4mnumeric1247 unique values
0 missing
SpMax2_Bh.v.numeric350 unique values
0 missing
Eig06_AEA.bo.numeric541 unique values
0 missing
SMTIVnumeric1216 unique values
0 missing
ATSC7pnumeric1229 unique values
0 missing
ON0numeric200 unique values
0 missing
Eig06_AEA.dm.numeric673 unique values
0 missing
Eig06_EA.ri.numeric639 unique values
0 missing
X5solnumeric881 unique values
0 missing
GMTIVnumeric1208 unique values
0 missing
Eig07_AEA.dm.numeric704 unique values
0 missing
ATS6snumeric920 unique values
0 missing
ON1numeric359 unique values
0 missing
Eta_Fnumeric1259 unique values
0 missing
ATS8snumeric956 unique values
0 missing
IDMnumeric714 unique values
0 missing
nCbHnumeric18 unique values
0 missing
Eig11_EA.ed.numeric624 unique values
0 missing
SM06_AEA.ri.numeric624 unique values
0 missing
GGI4numeric595 unique values
0 missing
TIC1numeric1071 unique values
0 missing

62 properties

1425
Number of instances (rows) of the dataset.
208
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
207
Number of numeric attributes.
1
Number of nominal attributes.
245.84
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
-0.08
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.82
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.04
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
41.23
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
1.07
Third quartile of kurtosis among attributes of the numeric type.
43313.18
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.52
Percentage of numeric attributes.
9.33
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.31
Minimum skewness among attributes of the numeric type.
0.48
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0.07
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.58
Third quartile of skewness among attributes of the numeric type.
2.65
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.48
First quartile of kurtosis among attributes of the numeric type.
2.85
Third quartile of standard deviation of attributes of the numeric type.
31109.58
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.26
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.86
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
358.95
Mean of means among attributes of the numeric type.
-0.71
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.43
First quartile of standard deviation of attributes of the numeric type.
-0.22
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
-0.11
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.15
Number of attributes divided by the number of instances.
-0.02
Mean skewness among attributes of the numeric type.
4.11
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

12 tasks

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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